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A sobering assessment of small‐molecule force field methods for low energy conformer predictions

机译：低能量塑造器预测的小分子力场方法的清醒评估

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Abstract >We have carried out a large scale computational investigation to assess the utility of common small‐molecule force fields for computational screening of low energy conformers of typical organic molecules. Using statistical analyses on the energies and relative rankings of up to 250 diverse conformers of 700 different molecular structures, we find that energies from widely used classical force fields (MMFF94, UFF, and GAFF) show unconditionally poor energy and rank correlation with semiempirical (PM7) and Kohn–Sham density functional theory (DFT) energies calculated at PM7 and DFT optimized geometries. In contrast, semiempirical PM7 calculations show significantly better correlation with DFT calculations and generally better geometries. With these results, we make recommendations to more reliably carry out conformer screening. </abstract> </span> <span class="z_kbtn z_kbtnclass hoverxs" style="display: none;">展开▼</span> </div> <div class="translation abstracttxt"> <span class="zhankaihshouqi fivelineshidden" id="abstract"> <span>机译：</span><Abstract Type =“main”> <标题类型=“main”>抽象</ title> >我们已经进行了大规模的计算调查，以评估常见的小分子力领域用于低能量计算筛查的效用典型有机分子的塑造剂。使用统计分析对高达250个不同分子结构的250个不同的相对排名的能量和相对排名，我们发现从广泛使用的经典力领域（MMFF94，UFF和GAFF）的能量显示无条件的能量和半阶（PM7））在PM7和DFT优化几何形状计算的Kohn-Maf密度泛函理论（DFT）能量。相比之下，半透镜PM7计算显示与DFT计算明显更好地相关，并且通常是更好的几何形状。通过这些结果，我们提出了更可靠地进行了构建者筛选的建议。</ p> </ abstract> </span> <span class="z_kbtn z_kbtnclass hoverxs" style="display: none;">展开▼</span> </div> </div> <div class="record"> <h2 class="all_title" id="enpatent33" >著录项</h2> <ul> <li> <span class="lefttit">来源</span> <div style="width: 86%;vertical-align: text-top;display: inline-block;"> <a href='/journal-foreign-21753/'>《International Journal of Quantum Chemistry》</a> <b style="margin: 0 2px;">|</b><span>2018年第5期</span><b style="margin: 0 2px;">|</b><span>共10页</span> </div> </li> <li> <div class="author"> <span class="lefttit">作者</span> <p id="fAuthorthree" class="threelineshidden zhankaihshouqi"> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Kanal Ilana Y.&option=202" target="_blank" rel="nofollow">Kanal Ilana Y.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Keith John A.&option=202" target="_blank" rel="nofollow">Keith John A.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Hutchison Geoffrey R.&option=202" target="_blank" rel="nofollow">Hutchison Geoffrey R.;</a> </p> <span class="z_kbtnclass z_kbtnclassall hoverxs" id="zkzz" style="display: none;">展开▼</span> </div> </li> <li> <div style="display: flex;"> <span class="lefttit">作者单位</span> <div style="position: relative;margin-left: 3px;max-width: 639px;"> <div class="threelineshidden zhankaihshouqi" id="fOrgthree"> <p>Department of ChemistryUniversity of Pittsburgh 219 Parkman AvenuePittsburgh Pennsylvania 15260;</p> <p>Department of Chemical and Petroleum EngineeringSwanson School of Engineering University of Pittsburgh 804 Benedum Hall 3700 O'Hara StreetPittsburgh Pennsylvania 15261;</p> <p>Department of ChemistryUniversity of Pittsburgh 219 Parkman AvenuePittsburgh Pennsylvania 15260;</p> </div> <span class="z_kbtnclass z_kbtnclassall hoverxs" id="zhdw" style="display: none;">展开▼</span> </div> </div> </li> <li > <span class="lefttit">收录信息</span> <span style="width: 86%;vertical-align: text-top;display: inline-block;"></span> </li> <li> <span class="lefttit">原文格式</span> <span>PDF</span> </li> <li> <span class="lefttit">正文语种</span> <span>eng</span> </li> <li> <span class="lefttit">中图分类</span> <span><a href="https://www.zhangqiaokeyan.com/clc/1186.html" title="物理化学（理论化学）、化学物理学">物理化学（理论化学）、化学物理学;</a></span> </li> <li class="antistop"> <span class="lefttit">关键词</span> <p style="width: 86%;vertical-align: text-top;"> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=conformers&option=203" rel="nofollow">conformers;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=density functional&option=203" rel="nofollow">density functional;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=force fields&option=203" rel="nofollow">force fields;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=semiempirical&option=203" rel="nofollow">semiempirical;</a> </p> <div class="translation"> 机译：符合子;密度函数;力田;半缺陷; </div> </li> </ul> </div> </div> <div class="literature cardcommon"> <div class="similarity "> <h3 class="all_title" id="enpatent66">相似文献</h3> <div class="similaritytab clearfix"> <ul> <li class="active" >外文文献</li> <li >中文文献</li> <li >专利</li> </ul> </div> <div class="similarity_details"> <ul > <li> <div> <b>1. </b><a class="enjiyixqcontent" 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